MassBank Record: FFF00011



 Coprostanol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: FFF00011
RECORD_TITLE: Coprostanol; LC-APPI-QQ; MS2; CE:40 V; [M-H2O+H]+
DATE: 2016.01.19 (2011.01.18, 2011.06.20)
AUTHORS: , Atsushi Yamamoto, PFOS.jp
LICENSE: CC BY-SA
COPYRIGHT: PFOS.jp
COMMENT: Disclaimer: While authors make an effort to ensure that the content of this record is accurate, the authors make no representations or warranties in relation to the accuracy or completeness of the record. This record do not reflect any viewpoints of the affiliation and organization to which the authors belong.

CH$NAME: Coprostanol CH$COMPOUND_CLASS: Natural Product; Sterol CH$FORMULA: C27H48O CH$EXACT_MASS: 388.37052 CH$SMILES: C(C)(C1)(C(C(C)CCCC(C)C)4)C(CC4)C(C2)C(C(C)(C3)C([H])(CC(C3)O)C2)C1 CH$IUPAC: InChI=1S/C27H48O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h18-25,28H,6-17H2,1-5H3/t19?,20-,21+,22?,23?,24?,25?,26?,27?/m1/s1 CH$LINK: CAS 360-68-9 CH$LINK: LIPIDBANK SST9060 CH$LINK: INCHIKEY QYIXCDOBOSTCEI-WXXXDBQUSA-N
AC$INSTRUMENT: API2000, Applied AC$INSTRUMENT_TYPE: LC-APPI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: RETENTION_TIME 0.820850 min
MS$FOCUSED_ION: BASE_PEAK 81.199997 MS$FOCUSED_ION: PRECURSOR_M/Z 371.466000 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+
PK$SPLASH: splash10-0532-9700000000-047e9b7ad8c5bbb79c46 PK$NUM_PEAK: 295 PK$PEAK: m/z int. rel.int. 38.799999 1850.500000 1 39.200001 5551.500000 1 39.799999 1850.500000 1 40.200001 1850.500000 1 41.025000 14804.000000 2 42.299999 1850.500000 1 42.929411 62917.000000 6 50.900002 1850.500000 1 53.000000 5551.500000 1 53.500000 1850.500000 1 55.049621 488532.000000 50 56.072726 20355.500000 2 57.077555 923399.500000 95 58.200001 1850.500000 1 58.700001 1850.500000 1 59.200001 3701.000000 1 61.700001 1850.500000 1 63.599998 1850.500000 1 65.255555 16654.500000 2 67.107392 1752423.500000 180 69.069668 2733188.500000 281 71.092841 827173.500000 85 71.800003 3701.000000 1 72.099998 7402.000000 1 72.500000 1850.500000 1 72.850002 3701.000000 1 73.149998 7402.000000 1 73.599998 1850.500000 1 73.800003 1850.500000 1 75.099998 1850.500000 1 76.433334 11103.000000 1 77.115383 24056.500000 2 77.800003 9252.500000 1 79.015160 634721.500000 65 81.075297 6232484.000000 640 83.077047 2305723.000000 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